dodecyl-diethyl-phenylazanium chloride

C22H40ClN — CID 70521087

IUPACdodecyl-diethyl-phenylazanium chloride
SMILESCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Cl-]
InChIInChI=1S/C22H40N.ClH/c1-4-7-8-9-10-11-12-13-14-18-21-23(5-2,6-3)22-19-16-15-17-20-22;/h15-17,19-20H,4-14,18,21H2,1-3H3;1H/q+1;/p-1
InChIKeyRQWOQIAVDKZIKQ-UHFFFAOYSA-M
MW354.02 g/mol
LogP3.96
Rot. Bonds14

About dodecyl-diethyl-phenylazanium chloride

dodecyl-diethyl-phenylazanium chloride (PubChem CID 70521087) has the molecular formula C22H40ClN and a molecular weight of 354.02 g/mol. Its IUPAC name is dodecyl-diethyl-phenylazanium chloride.

Molecular Properties

Compound Namedodecyl-diethyl-phenylazanium chloride
PubChem CID70521087
Molecular FormulaC22H40ClN
Molecular Weight354.02 g/mol
Exact Mass353.28
IUPAC Namedodecyl-diethyl-phenylazanium chloride
SMILESCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Cl-]
InChIInChI=1S/C22H40N.ClH/c1-4-7-8-9-10-11-12-13-14-18-21-23(5-2,6-3)22-19-16-15-17-20-22;/h15-17,19-20H,4-14,18,21H2,1-3H3;1H/q+1;/p-1
InChIKeyRQWOQIAVDKZIKQ-UHFFFAOYSA-M
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-icosyl-phenylazanium bromide
CID 163210919
diethyl-octyl-phenylazanium iodide
CID 175060834
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
diethyl-icosyl-(4-methylphenyl)azanium chloride
CID 20509239
octadecyl(triphenyl)azanium bromide
CID 69305421
dioctyl(diphenyl)azanium bromide
CID 69327421
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
ethyl-octadecyl-diphenylazanium
CID 54523156
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
triphenyl(undecyl)azanium
CID 69395784

Frequently Asked Questions

What is the IUPAC name of dodecyl-diethyl-phenylazanium chloride?
The IUPAC name of dodecyl-diethyl-phenylazanium chloride (CID 70521087) is dodecyl-diethyl-phenylazanium chloride.
What is the SMILES notation for dodecyl-diethyl-phenylazanium chloride?
The canonical SMILES for dodecyl-diethyl-phenylazanium chloride is CCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Cl-].
What is the InChIKey of dodecyl-diethyl-phenylazanium chloride?
The InChIKey is RQWOQIAVDKZIKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40N.ClH/c1-4-7-8-9-10-11-12-13-14-18-21-23(5-2,6-3)22-19-16-15-17-20-22;/h15-17,19-20H,4-14,18,21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-diethyl-phenylazanium chloride?
dodecyl-diethyl-phenylazanium chloride has a molecular weight of 354.02 g/mol, XLogP of 3.96, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-diethyl-phenylazanium chloride is sourced from PubChem (CID 70521087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).